Molecule card · MolClass #25009
K788-4742
K788-4742: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- K788-4742Compound aggregation · compound_name
- MolClass ID
- 25009
- InChIKey
- SEFIWUXDMAMJCB-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)CCN(C(=O)Nc1ccccc1)C2CCN(CC2)C(C)=O
- Standard InChI
- InChI=1S/C19H29N3O2/c1-15(2)9-14-22(18-10-12-21(13-11-18)16(3)23)19(24)20-17-7-5-4-6-8-17/h4-8,15,18H,9-14H2,1-3H3,(H,20,24)
- Stored Murcko scaffold
- [N]([CH]Nc1ccccc1)C2CC[N]CC2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.453 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.101
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound aggregation
Dataset #16 · K788-4742